Rivalta I - Search Results

1

Adsorption of Ethylene, Vinyl, Acetic Acid, and Acetate Species on PdAu(111) and PdAu(100) Surface Alloys: A Cluster Model Study.

Rivalta I, Mazzone G, Russo N, Sicilia E. Rivalta I, et al. J Chem Theory Comput. 2009 May 12;5(5):1350-60. doi: 10.1021/ct9000137. Epub 2009 Apr 20. J Chem Theory Comput. 2009. PMID: 26609724

2

Methane activation by chromium oxide cations in the gas phase: a theoretical study.

Rivalta I, Russo N, Sicilia E. Rivalta I, et al. J Comput Chem. 2006 Jan 30;27(2):174-87. doi: 10.1002/jcc.20335. J Comput Chem. 2006. PMID: 16323159

3

Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study.

Martinez M, del Carmen Michelini M, Rivalta I, Russo N, Sicilia E. Martinez M, et al. Among authors: rivalta i. Inorg Chem. 2005 Dec 26;44(26):9807-16. doi: 10.1021/ic051281k. Inorg Chem. 2005. PMID: 16363850

4

Activation of methane by the iron dimer cation. A theoretical study.

Chiodo S, Rivalta I, Michelini Mdel C, Russo N, Sicilia E, Ugalde JM. Chiodo S, et al. Among authors: rivalta i. J Phys Chem A. 2006 Nov 16;110(45):12501-11. doi: 10.1021/jp064611a. J Phys Chem A. 2006. PMID: 17091956

5

The geometric effect in palladium-gold catalysis. Is the coupling the rate-determining step in the vinyl-acetate synthesis?

Mazzone G, Rivalta I, Russo N, Sicilia E. Mazzone G, et al. Among authors: rivalta i. Chem Commun (Camb). 2009 Apr 14;(14):1852-4. doi: 10.1039/b823207e. Epub 2009 Feb 20. Chem Commun (Camb). 2009. PMID: 19319423

6

Theoretical Investigation of the Mechanism of Acid-Catalyzed Oxygenation of a Pd(II)-Hydride To Produce a Pd(II)-Hydroperoxide.

Chowdhury S, Rivalta I, Russo N, Sicilia E. Chowdhury S, et al. Among authors: rivalta i. J Chem Theory Comput. 2008 Aug;4(8):1283-92. doi: 10.1021/ct8001442. J Chem Theory Comput. 2008. PMID: 26631704

7

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol.

Nenov A, Mukamel S, Garavelli M, Rivalta I. Nenov A, et al. Among authors: rivalta i. J Chem Theory Comput. 2015 Aug 11;11(8):3755-71. doi: 10.1021/acs.jctc.5b00443. J Chem Theory Comput. 2015. PMID: 26574458

8

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

Segarra-Martí J, Zvereva E, Marazzi M, Brazard J, Dumont E, Assfeld X, Haacke S, Garavelli M, Monari A, Léonard J, Rivalta I. Segarra-Martí J, et al. Among authors: rivalta i. J Chem Theory Comput. 2018 May 8;14(5):2570-2585. doi: 10.1021/acs.jctc.7b01208. Epub 2018 Apr 11. J Chem Theory Comput. 2018. PMID: 29614854 Free article.

9

Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods.

Marcheselli J, Chateau D, Lerouge F, Baldeck P, Andraud C, Parola S, Baroni S, Corni S, Garavelli M, Rivalta I. Marcheselli J, et al. Among authors: rivalta i. J Chem Theory Comput. 2020 Jun 9;16(6):3807-3815. doi: 10.1021/acs.jctc.0c00269. Epub 2020 May 21. J Chem Theory Comput. 2020. PMID: 32379444 Free PMC article.

10

Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes.

Aarabi M, Aranda D, Gholami S, Meena SK, Lerouge F, Bretonniere Y, Gürol I, Baldeck P, Parola S, Dumoulin F, Cerezo J, Garavelli M, Santoro F, Rivalta I. Aarabi M, et al. Among authors: rivalta i. J Chem Theory Comput. 2023 Sep 12;19(17):5938-5957. doi: 10.1021/acs.jctc.3c00446. Epub 2023 Aug 29. J Chem Theory Comput. 2023. PMID: 37641958 Free PMC article.

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